USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 137 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 HIS :FLIP no HD1:sc= -2.63 F(o=-8.9,f=-6.6) USER MOD Set 1.2: A 21 CYS SG : rot -12:sc= -3.96! USER MOD Single : A 6 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0173) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -1.1 K(o=-1.1,f=-7!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.168 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 5.258 -5.675 3.219 1.00 0.00 N ATOM 67 CA LYS A 6 4.390 -6.886 3.232 1.00 0.00 C ATOM 68 C LYS A 6 4.172 -7.410 1.813 1.00 0.00 C ATOM 69 O LYS A 6 4.710 -8.432 1.435 1.00 0.00 O ATOM 70 CB LYS A 6 3.068 -6.425 3.843 1.00 0.00 C ATOM 71 CG LYS A 6 3.299 -5.919 5.272 1.00 0.00 C ATOM 72 CD LYS A 6 2.443 -6.727 6.255 1.00 0.00 C ATOM 73 CE LYS A 6 3.146 -6.798 7.618 1.00 0.00 C ATOM 74 NZ LYS A 6 2.953 -5.452 8.238 1.00 0.00 N ATOM 0 HA LYS A 6 4.839 -7.701 3.799 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.633 -5.633 3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.355 -7.249 3.851 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.353 -6.010 5.534 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.044 -4.861 5.338 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.463 -6.263 6.365 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.278 -7.732 5.867 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.716 -7.582 8.241 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.205 -7.028 7.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.304 -5.467 9.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.479 -4.740 7.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.941 -5.211 8.237 1.00 0.00 H new ATOM 88 N ALA A 7 3.392 -6.723 1.019 1.00 0.00 N ATOM 89 CA ALA A 7 3.147 -7.203 -0.377 1.00 0.00 C ATOM 90 C ALA A 7 2.621 -6.074 -1.273 1.00 0.00 C ATOM 91 O ALA A 7 2.454 -4.944 -0.842 1.00 0.00 O ATOM 92 CB ALA A 7 2.095 -8.308 -0.242 1.00 0.00 C ATOM 0 H ALA A 7 2.917 -5.857 1.273 1.00 0.00 H new ATOM 0 HA ALA A 7 4.067 -7.559 -0.841 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.862 -8.711 -1.228 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.483 -9.104 0.393 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.190 -7.896 0.205 1.00 0.00 H new ATOM 98 N ASP A 8 2.359 -6.402 -2.515 1.00 0.00 N ATOM 99 CA ASP A 8 1.835 -5.420 -3.504 1.00 0.00 C ATOM 100 C ASP A 8 0.959 -6.167 -4.529 1.00 0.00 C ATOM 101 O ASP A 8 1.014 -7.381 -4.621 1.00 0.00 O ATOM 102 CB ASP A 8 3.086 -4.803 -4.156 1.00 0.00 C ATOM 103 CG ASP A 8 2.758 -4.281 -5.555 1.00 0.00 C ATOM 104 OD1 ASP A 8 1.998 -3.333 -5.646 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.278 -4.832 -6.506 1.00 0.00 O ATOM 0 H ASP A 8 2.493 -7.341 -2.891 1.00 0.00 H new ATOM 0 HA ASP A 8 1.212 -4.643 -3.061 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.462 -3.989 -3.537 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.878 -5.550 -4.216 1.00 0.00 H new ATOM 110 N GLU A 9 0.128 -5.461 -5.266 1.00 0.00 N ATOM 111 CA GLU A 9 -0.783 -6.132 -6.254 1.00 0.00 C ATOM 112 C GLU A 9 -1.670 -7.181 -5.556 1.00 0.00 C ATOM 113 O GLU A 9 -2.305 -7.998 -6.197 1.00 0.00 O ATOM 114 CB GLU A 9 0.140 -6.807 -7.272 1.00 0.00 C ATOM 115 CG GLU A 9 -0.167 -6.282 -8.678 1.00 0.00 C ATOM 116 CD GLU A 9 -0.146 -7.442 -9.671 1.00 0.00 C ATOM 117 OE1 GLU A 9 0.920 -7.744 -10.178 1.00 0.00 O ATOM 118 OE2 GLU A 9 -1.195 -8.011 -9.912 1.00 0.00 O ATOM 0 H GLU A 9 0.042 -4.445 -5.225 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.455 -5.416 -6.727 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.182 -6.609 -7.019 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.004 -7.888 -7.240 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.142 -5.796 -8.691 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.568 -5.530 -8.965 1.00 0.00 H new ATOM 125 N LYS A 10 -1.728 -7.159 -4.244 1.00 0.00 N ATOM 126 CA LYS A 10 -2.575 -8.143 -3.514 1.00 0.00 C ATOM 127 C LYS A 10 -3.849 -7.445 -3.042 1.00 0.00 C ATOM 128 O LYS A 10 -3.783 -6.389 -2.431 1.00 0.00 O ATOM 129 CB LYS A 10 -1.732 -8.620 -2.324 1.00 0.00 C ATOM 130 CG LYS A 10 -1.034 -9.941 -2.685 1.00 0.00 C ATOM 131 CD LYS A 10 -1.862 -11.120 -2.155 1.00 0.00 C ATOM 132 CE LYS A 10 -2.222 -12.065 -3.308 1.00 0.00 C ATOM 133 NZ LYS A 10 -0.993 -12.870 -3.558 1.00 0.00 N ATOM 0 H LYS A 10 -1.223 -6.500 -3.652 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.872 -8.987 -4.136 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.991 -7.864 -2.064 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.366 -8.759 -1.448 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.919 -10.020 -3.766 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.032 -9.964 -2.256 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.298 -11.659 -1.394 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.770 -10.752 -1.677 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.064 -12.705 -3.043 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.514 -11.506 -4.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.168 -13.538 -4.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.210 -12.236 -3.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.743 -13.398 -2.698 1.00 0.00 H new ATOM 162 N CYS A 12 -6.497 -6.414 -0.791 1.00 0.00 N ATOM 163 CA CYS A 12 -6.732 -6.395 0.681 1.00 0.00 C ATOM 164 C CYS A 12 -7.806 -5.341 0.995 1.00 0.00 C ATOM 165 O CYS A 12 -8.401 -4.778 0.095 1.00 0.00 O ATOM 166 CB CYS A 12 -5.364 -6.042 1.300 1.00 0.00 C ATOM 167 SG CYS A 12 -5.349 -4.327 1.894 1.00 0.00 S ATOM 0 HA CYS A 12 -7.095 -7.341 1.082 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.148 -6.720 2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.577 -6.182 0.559 1.00 0.00 H new ATOM 172 N GLU A 13 -8.072 -5.073 2.247 1.00 0.00 N ATOM 173 CA GLU A 13 -9.115 -4.058 2.588 1.00 0.00 C ATOM 174 C GLU A 13 -8.493 -2.895 3.380 1.00 0.00 C ATOM 175 O GLU A 13 -8.615 -1.746 3.006 1.00 0.00 O ATOM 176 CB GLU A 13 -10.143 -4.831 3.422 1.00 0.00 C ATOM 177 CG GLU A 13 -11.168 -3.869 4.039 1.00 0.00 C ATOM 178 CD GLU A 13 -12.159 -4.657 4.896 1.00 0.00 C ATOM 179 OE1 GLU A 13 -11.716 -5.346 5.800 1.00 0.00 O ATOM 180 OE2 GLU A 13 -13.344 -4.563 4.636 1.00 0.00 O ATOM 0 H GLU A 13 -7.614 -5.511 3.046 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.572 -3.605 1.708 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.653 -5.562 2.795 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -9.636 -5.387 4.211 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -10.660 -3.121 4.648 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.698 -3.333 3.252 1.00 0.00 H new ATOM 187 N TYR A 14 -7.823 -3.181 4.467 1.00 0.00 N ATOM 188 CA TYR A 14 -7.197 -2.084 5.268 1.00 0.00 C ATOM 189 C TYR A 14 -5.985 -1.518 4.518 1.00 0.00 C ATOM 190 O TYR A 14 -5.085 -2.245 4.137 1.00 0.00 O ATOM 191 CB TYR A 14 -6.770 -2.732 6.592 1.00 0.00 C ATOM 192 CG TYR A 14 -7.999 -3.115 7.389 1.00 0.00 C ATOM 193 CD1 TYR A 14 -8.586 -2.191 8.262 1.00 0.00 C ATOM 194 CD2 TYR A 14 -8.555 -4.392 7.248 1.00 0.00 C ATOM 195 CE1 TYR A 14 -9.727 -2.547 8.995 1.00 0.00 C ATOM 196 CE2 TYR A 14 -9.695 -4.745 7.979 1.00 0.00 C ATOM 197 CZ TYR A 14 -10.283 -3.825 8.851 1.00 0.00 C ATOM 198 OH TYR A 14 -11.411 -4.173 9.567 1.00 0.00 O ATOM 0 H TYR A 14 -7.682 -4.122 4.834 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.883 -1.254 5.439 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.161 -3.615 6.397 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.153 -2.040 7.165 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.160 -1.205 8.371 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.104 -5.105 6.574 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.178 -1.836 9.671 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.121 -5.731 7.869 1.00 0.00 H new ATOM 0 HH TYR A 14 -11.666 -5.094 9.349 1.00 0.00 H new ATOM 208 N HIS A 15 -5.959 -0.229 4.297 1.00 0.00 N ATOM 209 CA HIS A 15 -4.810 0.386 3.555 1.00 0.00 C ATOM 210 C HIS A 15 -3.470 0.137 4.272 1.00 0.00 C ATOM 211 O HIS A 15 -2.418 0.297 3.683 1.00 0.00 O ATOM 212 CB HIS A 15 -5.102 1.891 3.493 1.00 0.00 C ATOM 213 CG HIS A 15 -6.239 2.163 2.548 1.00 0.00 C ATOM 214 ND1 HIS A 15 -6.267 2.460 1.208 1.00 0.00 N flip ATOM 215 CD2 HIS A 15 -7.564 2.148 2.959 1.00 0.00 C flip ATOM 216 CE1 HIS A 15 -7.583 2.629 0.792 1.00 0.00 C flip ATOM 217 NE2 HIS A 15 -8.324 2.430 1.884 1.00 0.00 N flip ATOM 0 H HIS A 15 -6.681 0.426 4.596 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.717 -0.055 2.563 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.350 2.262 4.488 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.212 2.428 3.166 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.921 1.947 3.958 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.931 2.870 -0.202 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -9.342 2.485 1.902 1.00 0.00 H new ATOM 225 N ALA A 16 -3.494 -0.238 5.530 1.00 0.00 N ATOM 226 CA ALA A 16 -2.211 -0.475 6.269 1.00 0.00 C ATOM 227 C ALA A 16 -1.669 -1.902 6.061 1.00 0.00 C ATOM 228 O ALA A 16 -0.658 -2.259 6.637 1.00 0.00 O ATOM 229 CB ALA A 16 -2.560 -0.258 7.743 1.00 0.00 C ATOM 0 H ALA A 16 -4.343 -0.390 6.075 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.429 0.194 5.911 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.671 -0.413 8.354 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.925 0.759 7.885 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.334 -0.965 8.042 1.00 0.00 H new ATOM 235 N ASP A 17 -2.306 -2.722 5.257 1.00 0.00 N ATOM 236 CA ASP A 17 -1.775 -4.111 5.046 1.00 0.00 C ATOM 237 C ASP A 17 -0.407 -4.044 4.348 1.00 0.00 C ATOM 238 O ASP A 17 0.484 -4.826 4.617 1.00 0.00 O ATOM 239 CB ASP A 17 -2.800 -4.821 4.151 1.00 0.00 C ATOM 240 CG ASP A 17 -2.230 -6.160 3.673 1.00 0.00 C ATOM 241 OD1 ASP A 17 -2.261 -7.110 4.443 1.00 0.00 O ATOM 242 OD2 ASP A 17 -1.770 -6.218 2.546 1.00 0.00 O ATOM 0 H ASP A 17 -3.158 -2.496 4.744 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.637 -4.642 5.988 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.726 -4.985 4.702 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.046 -4.193 3.295 1.00 0.00 H new ATOM 247 N CYS A 18 -0.238 -3.098 3.458 1.00 0.00 N ATOM 248 CA CYS A 18 1.067 -2.955 2.738 1.00 0.00 C ATOM 249 C CYS A 18 1.699 -1.599 3.077 1.00 0.00 C ATOM 250 O CYS A 18 1.164 -0.838 3.856 1.00 0.00 O ATOM 251 CB CYS A 18 0.720 -3.058 1.245 1.00 0.00 C ATOM 252 SG CYS A 18 -0.707 -2.013 0.857 1.00 0.00 S ATOM 0 H CYS A 18 -0.950 -2.416 3.198 1.00 0.00 H new ATOM 0 HA CYS A 18 1.792 -3.718 3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.577 -2.753 0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.502 -4.094 0.986 1.00 0.00 H new ATOM 257 N CYS A 19 2.843 -1.288 2.514 1.00 0.00 N ATOM 258 CA CYS A 19 3.499 0.022 2.842 1.00 0.00 C ATOM 259 C CYS A 19 3.191 1.087 1.789 1.00 0.00 C ATOM 260 O CYS A 19 4.000 1.947 1.507 1.00 0.00 O ATOM 261 CB CYS A 19 4.992 -0.275 2.877 1.00 0.00 C ATOM 262 SG CYS A 19 5.450 -0.869 4.530 1.00 0.00 S ATOM 0 H CYS A 19 3.347 -1.875 1.849 1.00 0.00 H new ATOM 0 HA CYS A 19 3.133 0.419 3.789 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.242 -1.025 2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.559 0.623 2.631 1.00 0.00 H new ATOM 0 HG CYS A 19 6.724 -1.125 4.561 1.00 0.00 H new ATOM 267 N ASN A 20 2.022 1.051 1.229 1.00 0.00 N ATOM 268 CA ASN A 20 1.641 2.079 0.219 1.00 0.00 C ATOM 269 C ASN A 20 0.175 2.480 0.444 1.00 0.00 C ATOM 270 O ASN A 20 -0.112 3.299 1.294 1.00 0.00 O ATOM 271 CB ASN A 20 1.879 1.453 -1.172 1.00 0.00 C ATOM 272 CG ASN A 20 1.576 -0.045 -1.161 1.00 0.00 C ATOM 273 OD1 ASN A 20 0.433 -0.443 -1.206 1.00 0.00 O ATOM 274 ND2 ASN A 20 2.562 -0.896 -1.101 1.00 0.00 N ATOM 0 H ASN A 20 1.306 0.352 1.425 1.00 0.00 H new ATOM 0 HA ASN A 20 2.235 2.989 0.303 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.249 1.949 -1.910 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.913 1.616 -1.475 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.371 -1.898 -1.092 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.524 -0.560 -1.063 1.00 0.00 H new ATOM 281 N CYS A 21 -0.755 1.917 -0.287 1.00 0.00 N ATOM 282 CA CYS A 21 -2.189 2.281 -0.078 1.00 0.00 C ATOM 283 C CYS A 21 -3.106 1.208 -0.681 1.00 0.00 C ATOM 284 O CYS A 21 -3.184 1.053 -1.885 1.00 0.00 O ATOM 285 CB CYS A 21 -2.373 3.618 -0.799 1.00 0.00 C ATOM 286 SG CYS A 21 -3.983 4.322 -0.363 1.00 0.00 S ATOM 0 H CYS A 21 -0.584 1.224 -1.016 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.444 2.354 0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.575 4.307 -0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.307 3.474 -1.877 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.703 3.420 0.235 1.00 0.00 H new ATOM 291 N CYS A 22 -3.804 0.479 0.148 1.00 0.00 N ATOM 292 CA CYS A 22 -4.736 -0.582 -0.363 1.00 0.00 C ATOM 293 C CYS A 22 -6.051 0.063 -0.804 1.00 0.00 C ATOM 294 O CYS A 22 -7.014 0.071 -0.068 1.00 0.00 O ATOM 295 CB CYS A 22 -4.984 -1.522 0.822 1.00 0.00 C ATOM 296 SG CYS A 22 -5.238 -3.212 0.215 1.00 0.00 S ATOM 0 H CYS A 22 -3.772 0.569 1.163 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.321 -1.116 -1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.135 -1.494 1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.857 -1.192 1.385 1.00 0.00 H new ATOM 301 N LEU A 23 -6.091 0.608 -1.990 1.00 0.00 N ATOM 302 CA LEU A 23 -7.349 1.260 -2.470 1.00 0.00 C ATOM 303 C LEU A 23 -8.433 0.204 -2.698 1.00 0.00 C ATOM 304 O LEU A 23 -8.269 -0.930 -2.305 1.00 0.00 O ATOM 305 CB LEU A 23 -6.965 1.956 -3.781 1.00 0.00 C ATOM 306 CG LEU A 23 -6.926 3.474 -3.566 1.00 0.00 C ATOM 307 CD1 LEU A 23 -5.995 3.810 -2.396 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.411 4.158 -4.834 1.00 0.00 C ATOM 0 H LEU A 23 -5.311 0.631 -2.647 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.754 1.970 -1.748 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.992 1.602 -4.121 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.685 1.707 -4.561 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.932 3.828 -3.341 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.971 4.890 -2.248 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.361 3.328 -1.490 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.989 3.452 -2.617 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.384 5.237 -4.680 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.407 3.798 -5.059 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.075 3.927 -5.667 1.00 0.00 H new ATOM 320 N SER A 24 -9.531 0.593 -3.328 1.00 0.00 N ATOM 321 CA SER A 24 -10.690 -0.339 -3.607 1.00 0.00 C ATOM 322 C SER A 24 -10.466 -1.745 -3.033 1.00 0.00 C ATOM 323 O SER A 24 -11.042 -2.111 -2.025 1.00 0.00 O ATOM 324 CB SER A 24 -10.803 -0.395 -5.134 1.00 0.00 C ATOM 325 OG SER A 24 -9.502 -0.505 -5.714 1.00 0.00 O ATOM 0 H SER A 24 -9.675 1.543 -3.669 1.00 0.00 H new ATOM 0 HA SER A 24 -11.600 0.026 -3.131 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.416 -1.246 -5.431 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.301 0.501 -5.504 1.00 0.00 H new ATOM 0 HG SER A 24 -9.581 -0.542 -6.690 1.00 0.00 H new ATOM 331 N GLY A 25 -9.625 -2.521 -3.655 1.00 0.00 N ATOM 332 CA GLY A 25 -9.342 -3.890 -3.137 1.00 0.00 C ATOM 333 C GLY A 25 -7.975 -4.364 -3.636 1.00 0.00 C ATOM 334 O GLY A 25 -7.846 -5.483 -4.081 1.00 0.00 O ATOM 0 H GLY A 25 -9.119 -2.266 -4.503 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.360 -3.887 -2.047 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.118 -4.581 -3.466 1.00 0.00 H new ATOM 338 N ILE A 26 -6.956 -3.528 -3.565 1.00 0.00 N ATOM 339 CA ILE A 26 -5.584 -3.945 -4.038 1.00 0.00 C ATOM 340 C ILE A 26 -4.502 -3.119 -3.327 1.00 0.00 C ATOM 341 O ILE A 26 -4.674 -1.938 -3.088 1.00 0.00 O ATOM 342 CB ILE A 26 -5.488 -3.669 -5.561 1.00 0.00 C ATOM 343 CG1 ILE A 26 -6.863 -3.343 -6.188 1.00 0.00 C ATOM 344 CG2 ILE A 26 -4.874 -4.895 -6.258 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.521 -4.615 -6.738 1.00 0.00 C ATOM 0 H ILE A 26 -7.014 -2.577 -3.201 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.433 -5.002 -3.819 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.855 -2.793 -5.702 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.511 -2.886 -5.440 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.740 -2.615 -6.990 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.804 -4.707 -7.329 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.878 -5.081 -5.856 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.505 -5.767 -6.083 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.488 -4.365 -7.175 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.880 -5.055 -7.502 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.663 -5.330 -5.928 1.00 0.00 H new ATOM 357 N CYS A 27 -3.377 -3.718 -3.022 1.00 0.00 N ATOM 358 CA CYS A 27 -2.273 -2.951 -2.363 1.00 0.00 C ATOM 359 C CYS A 27 -1.214 -2.609 -3.412 1.00 0.00 C ATOM 360 O CYS A 27 -0.344 -3.406 -3.690 1.00 0.00 O ATOM 361 CB CYS A 27 -1.690 -3.900 -1.308 1.00 0.00 C ATOM 362 SG CYS A 27 -2.156 -3.326 0.347 1.00 0.00 S ATOM 0 H CYS A 27 -3.175 -4.702 -3.200 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.617 -2.020 -1.913 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.060 -4.912 -1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.604 -3.939 -1.399 1.00 0.00 H new ATOM 367 N ALA A 28 -1.286 -1.446 -4.011 1.00 0.00 N ATOM 368 CA ALA A 28 -0.281 -1.084 -5.063 1.00 0.00 C ATOM 369 C ALA A 28 0.281 0.326 -4.836 1.00 0.00 C ATOM 370 O ALA A 28 -0.337 1.141 -4.167 1.00 0.00 O ATOM 371 CB ALA A 28 -1.055 -1.141 -6.384 1.00 0.00 C ATOM 0 H ALA A 28 -1.992 -0.735 -3.820 1.00 0.00 H new ATOM 0 HA ALA A 28 0.574 -1.760 -5.050 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.388 -0.888 -7.208 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.449 -2.147 -6.532 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.880 -0.429 -6.353 1.00 0.00 H new